ethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate

C13H14N2O4S — CID 80612559

IUPACethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Oc2ccc(C)cc2OC)s1
InChIInChI=1S/C13H14N2O4S/c1-4-18-12(16)11-14-15-13(20-11)19-9-6-5-8(2)7-10(9)17-3/h5-7H,4H2,1-3H3
InChIKeyKYACVVAFQKMJNL-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.82
Rot. Bonds5

About ethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate

ethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 80612559) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is ethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate
PubChem CID80612559
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Nameethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Oc2ccc(C)cc2OC)s1
InChIInChI=1S/C13H14N2O4S/c1-4-18-12(16)11-14-15-13(20-11)19-9-6-5-8(2)7-10(9)17-3/h5-7H,4H2,1-3H3
InChIKeyKYACVVAFQKMJNL-UHFFFAOYSA-N
XLogP2.82
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80612799
ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate
CID 80605907
ethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80610282
ethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80613132
ethyl 5-(2-methoxy-5-methylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619183
ethyl 5-amino-2-methoxybenzoate
CID 22180184
2-bromo-5-(2-chloro-4-methylphenoxy)-1,3,4-thiadiazole
CID 64623863
ethyl 2-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 66645079
ethyl acetate;1-methoxy-2,4-dimethylbenzene
CID 174810221
1-[2-(2-methoxy-4-methylphenoxy)phenyl]propan-1-one
CID 115994697
methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate
CID 61307558
ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate
CID 59459549

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate (CID 80612559) is ethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(Oc2ccc(C)cc2OC)s1.
What is the InChIKey of ethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is KYACVVAFQKMJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-4-18-12(16)11-14-15-13(20-11)19-9-6-5-8(2)7-10(9)17-3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 80612559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).